4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid

C13H15NO2S2 — CID 156546450

IUPAC4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
SMILESCC(C#N)(CCC(=O)O)SC(=S)C1=CCCC=C1
InChIInChI=1S/C13H15NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h3,5-6H,2,4,7-8H2,1H3,(H,15,16)
InChIKeyQIRAJDTXJQWMNC-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.47
Rot. Bonds5

About 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid

4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid (PubChem CID 156546450) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
PubChem CID156546450
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
SMILESCC(C#N)(CCC(=O)O)SC(=S)C1=CCCC=C1
InChIInChI=1S/C13H15NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h3,5-6H,2,4,7-8H2,1H3,(H,15,16)
InChIKeyQIRAJDTXJQWMNC-UHFFFAOYSA-N
XLogP3.47
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
CID 19747828
4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
CID 172716820
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid?
The IUPAC name of 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid (CID 156546450) is 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid?
The canonical SMILES for 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid is CC(C#N)(CCC(=O)O)SC(=S)C1=CCCC=C1.
What is the InChIKey of 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid?
The InChIKey is QIRAJDTXJQWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h3,5-6H,2,4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid?
4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid is sourced from PubChem (CID 156546450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).